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Compile Data Set for Download or QSAR

Found 302 hits Enz. Inhib. hit(s) with all data for entry = 10350   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))
BDBM416765
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(phenyl(propoxy)met...)
Show SMILES CCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C28H27F3N4O2/c1-2-14-37-26(20-9-4-3-5-10-20)21-11-7-12-22(16-21)33-27(36)24-17-25(28(29,30)31)34-35(24)23-13-6-8-19(15-23)18-32/h3-13,15-17,26H,2,14,18,32H2,1H3,(H,33,36)
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Assay Description
The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM439372
PNG
(US10633345, Compound 95i | US10689346, Compound 95...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(cc(c1)C1CC1)C(NCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C32H32F3N5O/c33-32(34,35)29-17-28(40(39-29)27-8-4-5-21(13-27)18-36)31(41)38-26-15-24(22-11-12-22)14-25(16-26)30(37-19-20-9-10-20)23-6-2-1-3-7-23/h1-8,13-17,20,22,30,37H,9-12,18-19,36H2,(H,38,41)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416794
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(5-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O2/c29-22-9-8-19(26(39-16-17-6-7-17)20-4-2-10-34-15-20)12-23(22)35-27(38)24-13-25(28(30,31)32)36-37(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,15,17,26H,6-7,14,16,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416856
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccc1O)C(F)(F)F
Show InChI InChI=1S/C29H27F4N5O2/c30-22-11-10-19(27(35-16-17-8-9-17)21-6-1-2-7-25(21)39)13-23(22)36-28(40)24-14-26(29(31,32)33)37-38(24)20-5-3-4-18(12-20)15-34/h1-7,10-14,17,27,35,39H,8-9,15-16,34H2,(H,36,40)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM439407
PNG
(US10633345, Compound 52h | US10633345, Compound 71...)
Show SMILES CN(C(c1ccc(cc1)C#N)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1)C1CC1
Show InChI InChI=1S/C30H26F4N6O/c1-39(22-10-11-22)28(20-7-5-18(16-35)6-8-20)21-9-12-24(31)25(14-21)37-29(41)26-15-27(30(32,33)34)38-40(26)23-4-2-3-19(13-23)17-36/h2-9,12-15,22,28H,10-11,17,36H2,1H3,(H,37,41)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416853
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccc(N)c1)C(F)(F)F
Show InChI InChI=1S/C29H27F4N5O2/c30-23-10-9-20(27(40-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)36-28(39)25-14-26(29(31,32)33)37-38(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27H,7-8,15-16,34-35H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416874
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(((1-hydroxybutan-2...)
Show SMILES CCC(CO)NC(c1ccccc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C29H30F3N5O2/c1-2-22(18-38)34-27(20-9-4-3-5-10-20)21-11-7-12-23(15-21)35-28(39)25-16-26(29(30,31)32)36-37(25)24-13-6-8-19(14-24)17-33/h3-16,22,27,34,38H,2,17-18,33H2,1H3,(H,35,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416725
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416770
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopro...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(36-26)24-8-1-4-20(14-24)17-33)27(38)35-23-7-2-5-21(15-23)28(39,12-11-19-9-10-19)22-6-3-13-34-18-22/h1-8,13-16,18-19,39H,9-12,17,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM447737
PNG
(US10689346, Compound 250c | US11203574, Compound 2...)
Show SMILES Fc1ccc(cc1NC(=O)c1cc(nn1-c1cccc(c1)C#N)C(F)(F)F)C(CCC1CC1)Oc1ccccn1
Show InChI InChI=1S/C29H23F4N5O2/c30-22-11-10-20(25(12-9-18-7-8-18)40-27-6-1-2-13-35-27)15-23(22)36-28(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,10-11,13-16,18,25H,7-9,12H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416794
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(5-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O2/c29-22-9-8-19(26(39-16-17-6-7-17)20-4-2-10-34-15-20)12-23(22)35-27(38)24-13-25(28(30,31)32)36-37(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,15,17,26H,6-7,14,16,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416957
PNG
((+-)-1-(1-aminoisoquinolin-7-yl)-N-(5-(3-cycloprop...)
Show SMILES CS(=O)(=O)NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2ccc3ccnc(N)c3c2)C(F)(F)F)c1
Show InChI InChI=1S/C32H29F4N7O3S/c1-47(45,46)42-31(12-8-19-2-3-19,21-10-13-38-14-11-21)22-5-7-25(33)26(16-22)40-30(44)27-18-28(32(34,35)36)41-43(27)23-6-4-20-9-15-39-29(37)24(20)17-23/h4-7,9-11,13-19,42H,2-3,8,12H2,1H3,(H2,37,39)(H,40,44)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM417006
PNG
((+)-N-(5-(1-amino-1-(3-cyanophenyl)-3-cyclopropylp...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccc(c1)C#N)C(F)(F)F
Show InChI InChI=1S/C31H27F4N7O/c32-24-10-9-22(30(39,12-11-18-7-8-18)21-5-1-3-19(13-21)17-36)15-25(24)40-29(43)26-16-27(31(33,34)35)41-42(26)23-6-2-4-20(14-23)28(37)38/h1-6,9-10,13-16,18H,7-8,11-12,39H2,(H3,37,38)(H,40,43)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM417012
PNG
((+)-N-(5-(1-amino-1-(4-cyanophenyl)-3-cyclopropylp...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccc(cc1)C#N)C(F)(F)F
Show InChI InChI=1S/C31H27F4N7O/c32-24-11-10-22(30(39,13-12-18-4-5-18)21-8-6-19(17-36)7-9-21)15-25(24)40-29(43)26-16-27(31(33,34)35)41-42(26)23-3-1-2-20(14-23)28(37)38/h1-3,6-11,14-16,18H,4-5,12-13,39H2,(H3,37,38)(H,40,43)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM417018
PNG
((+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)pr...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C29H27F4N7O/c30-22-9-8-19(28(36,11-10-17-6-7-17)20-4-2-12-37-16-20)14-23(22)38-27(41)24-15-25(29(31,32)33)39-40(24)21-5-1-3-18(13-21)26(34)35/h1-5,8-9,12-17H,6-7,10-11,36H2,(H3,34,35)(H,38,41)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM417024
PNG
((+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-4-yl)pr...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccncc1)C(F)(F)F
Show InChI InChI=1S/C29H28F4N6O/c30-23-7-6-21(28(35,11-8-18-4-5-18)20-9-12-36-13-10-20)15-24(23)37-27(40)25-16-26(29(31,32)33)38-39(25)22-3-1-2-19(14-22)17-34/h1-3,6-7,9-10,12-16,18H,4-5,8,11,17,34-35H2,(H,37,40)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416718
PNG
(1-(3-(aminomethyl)phenyl)-N-(2-fluoro-5-(phenyl(pr...)
Show SMILES CCCN(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C27H25F4N5O/c1-2-13-35(19-8-4-3-5-9-19)20-11-12-22(28)23(15-20)33-26(37)24-16-25(27(29,30)31)34-36(24)21-10-6-7-18(14-21)17-32/h3-12,14-16H,2,13,17,32H2,1H3,(H,33,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416720
PNG
(1-(3-(aminomethyl)phenyl)-N-(2-fluoro-3-(phenyl(pr...)
Show SMILES CCCN(c1ccccc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1F
Show InChI InChI=1S/C27H25F4N5O/c1-2-14-35(19-9-4-3-5-10-19)22-13-7-12-21(25(22)28)33-26(37)23-16-24(27(29,30)31)34-36(23)20-11-6-8-18(15-20)17-32/h3-13,15-16H,2,14,17,32H2,1H3,(H,33,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416721
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-15-24(36(35-25)22-8-3-5-19(13-22)16-32)27(37)34-21-7-4-6-20(14-21)26(38-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26H,10-11,16-17,32H2,(H,34,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416725
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416730
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-ph...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O/c31-30(32,33)28-18-27(37(36-28)25-11-4-6-21(16-25)19-34)29(38)35-24-10-5-9-23(17-24)26(15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,26H,12-15,19,34H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416733
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)25-14-24(37(36-25)23-8-1-4-19(12-23)15-32)27(38)35-22-7-2-5-20(13-22)26(34-16-18-9-10-18)21-6-3-11-33-17-21/h1-8,11-14,17-18,26,34H,9-10,15-16,32H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416736
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(F)cc(c1)C(OCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H26F4N4O2/c30-22-12-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)13-23(14-22)35-28(38)25-15-26(29(31,32)33)36-37(25)24-8-4-5-19(11-24)16-34/h1-8,11-15,18,27H,9-10,16-17,34H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416739
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((2-cyclopropylethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)N(CCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O/c30-29(31,32)27-18-26(37(35-27)25-11-4-6-21(16-25)19-33)28(38)34-22-7-5-10-24(17-22)36(15-14-20-12-13-20)23-8-2-1-3-9-23/h1-11,16-18,20H,12-15,19,33H2,(H,34,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416742
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(C(NCC2CC2)c2ccccc2)c1F)C(F)(F)F
Show InChI InChI=1S/C29H27F4N5O/c30-26-22(27(35-17-18-12-13-18)20-7-2-1-3-8-20)10-5-11-23(26)36-28(39)24-15-25(29(31,32)33)37-38(24)21-9-4-6-19(14-21)16-34/h1-11,14-15,18,27,35H,12-13,16-17,34H2,(H,36,39)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416745
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1nccs1)C(F)(F)F
Show InChI InChI=1S/C26H24F3N5O2S/c27-26(28,29)22-13-21(34(33-22)20-6-1-3-17(11-20)14-30)24(35)32-19-5-2-4-18(12-19)23(25-31-9-10-37-25)36-15-16-7-8-16/h1-6,9-13,16,23H,7-8,14-15,30H2,(H,32,35)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416747
PNG
(1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H26F4N4O2/c30-23-12-11-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)35-28(38)25-15-26(29(31,32)33)36-37(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27H,9-10,16-17,34H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416748
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)25-15-24(37(36-25)22-8-3-5-19(13-22)16-32)27(38)35-21-7-4-6-20(14-21)26(34-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34H,10-11,16-17,32H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416751
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopro...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)28(38)35-24-10-5-9-23(17-24)29(39,15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,39H,12-15,19,34H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416757
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-(1...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)n1ccnc1)C(F)(F)F
Show InChI InChI=1S/C27H27F3N6O/c28-27(29,30)25-15-24(36(34-25)22-6-1-3-19(13-22)16-31)26(37)33-21-5-2-4-20(14-21)23(10-9-18-7-8-18)35-12-11-32-17-35/h1-6,11-15,17-18,23H,7-10,16,31H2,(H,33,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416760
PNG
((E/Z)-1-(3-(Aminomethyl)phenyl)-N-(3-(3-cyclopropy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(=C\CC1CC1)\c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H27F3N4O/c31-30(32,33)28-18-27(37(36-28)25-11-4-6-21(16-25)19-34)29(38)35-24-10-5-9-23(17-24)26(15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,15-18,20H,12-14,19,34H2,(H,35,38)/b26-15+
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM439347
PNG
(US10633345, Compound 41e | US10689346, Compound 41...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O/c30-29(31,32)26-16-25(37(36-26)24-11-4-6-20(14-24)17-33)28(38)35-23-10-5-9-22(15-23)27(34-18-19-12-13-19)21-7-2-1-3-8-21/h1-11,14-16,19,27,34H,12-13,17-18,33H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416764
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccncc1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)25-15-24(37(36-25)23-6-1-3-19(13-23)16-32)27(38)35-22-5-2-4-21(14-22)26(34-17-18-7-8-18)20-9-11-33-12-10-20/h1-6,9-15,18,26,34H,7-8,16-17,32H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416766
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((2-cyclopropyletho...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)29(38)35-24-10-5-9-23(17-24)28(22-7-2-1-3-8-22)39-15-14-20-12-13-20/h1-11,16-18,20,28H,12-15,19,34H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416767
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-24(37(36-26)23-8-3-5-20(15-23)18-33)27(38)35-22-7-4-6-21(16-22)28(39,13-12-19-10-11-19)25-9-1-2-14-34-25/h1-9,14-17,19,39H,10-13,18,33H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416770
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopro...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(36-26)24-8-1-4-20(14-24)17-33)27(38)35-23-7-2-5-21(15-23)28(39,12-11-19-9-10-19)22-6-3-13-34-18-22/h1-8,13-16,18-19,39H,9-12,17,33H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416773
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H27F4N5O/c30-23-12-11-21(27(35-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)36-28(39)25-15-26(29(31,32)33)37-38(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27,35H,9-10,16-17,34H2,(H,36,39)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416774
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccncc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-25(37(36-26)24-6-1-3-20(15-24)18-33)27(38)35-23-5-2-4-22(16-23)28(39,12-9-19-7-8-19)21-10-13-34-14-11-21/h1-6,10-11,13-17,19,39H,7-9,12,18,33H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416777
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cn[nH]c1)C(F)(F)F
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416779
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(C(OCC2CC2)c2ccccc2)c1F)C(F)(F)F
Show InChI InChI=1S/C29H26F4N4O2/c30-26-22(27(39-17-18-12-13-18)20-7-2-1-3-8-20)10-5-11-23(26)35-28(38)24-15-25(29(31,32)33)36-37(24)21-9-4-6-19(14-21)16-34/h1-11,14-15,18,27H,12-13,16-17,34H2,(H,35,38)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416780
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1nccs1)C(F)(F)F
Show InChI InChI=1S/C26H25F3N6OS/c27-26(28,29)22-13-21(35(34-22)20-6-1-3-17(11-20)14-30)24(36)33-19-5-2-4-18(12-19)23(25-31-9-10-37-25)32-15-16-7-8-16/h1-6,9-13,16,23,32H,7-8,14-15,30H2,(H,33,36)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416782
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES COc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C30H30F3N5O2/c1-40-25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416783
PNG
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc2ccccc2c1)C(F)(F)F
Show InChI InChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)28-10-3-5-22(15-28)19-37)32(42)39-27-9-4-8-25(17-27)31(38-20-21-11-12-21)26-14-13-23-6-1-2-7-24(23)16-26/h1-10,13-18,21,31,38H,11-12,19-20,37H2,(H,39,42)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416784
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H26F4N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(H,36,39)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416785
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES Cc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C30H30F3N5O/c1-19-5-2-7-22(13-19)28(35-18-20-11-12-20)23-8-4-9-24(15-23)36-29(39)26-16-27(30(31,32)33)37-38(26)25-10-3-6-21(14-25)17-34/h2-10,13-16,20,28,35H,11-12,17-18,34H2,1H3,(H,36,39)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416786
PNG
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)26-11-3-6-22(16-26)19-37)32(42)39-25-10-4-9-24(17-25)31(38-20-21-14-15-21)28-13-5-8-23-7-1-2-12-27(23)28/h1-13,16-18,21,31,38H,14-15,19-20,37H2,(H,39,42)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416788
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H27F6N5O/c31-29(32,33)22-7-2-5-20(13-22)27(38-17-18-10-11-18)21-6-3-8-23(14-21)39-28(42)25-15-26(30(34,35)36)40-41(25)24-9-1-4-19(12-24)16-37/h1-9,12-15,18,27,38H,10-11,16-17,37H2,(H,39,42)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416789
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((4-aminophenyl)(cy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C29H28F4N6O/c30-23-11-8-20(27(36-16-17-4-5-17)19-6-9-21(35)10-7-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-3-1-2-18(12-22)15-34/h1-3,6-14,17,27,36H,4-5,15-16,34-35H2,(H,37,40)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416790
PNG
(1-(3-(Aminomethyl)phenyl)-N-(2-chloro-5-((cyclopro...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1Cl)C(NCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H26ClF3N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(H,36,39)
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25.1n/an/an/an/an/an/an/an/a


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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416791
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C29H29F3N6O3S/c30-29(31,32)26-15-25(38(37-26)23-6-1-3-19(13-23)16-33)28(39)36-22-5-2-4-21(14-22)27(35-17-18-7-8-18)20-9-11-24(12-10-20)42(34,40)41/h1-6,9-15,18,27,35H,7-8,16-17,33H2,(H,36,39)(H2,34,40,41)
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25.1n/an/an/an/an/an/an/an/a


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Assay Description
The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HM5CNF
More data for this
Ligand-Target Pair
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